CID 141350372

Methyl 4-(acetylamino)-5-(ethylsulfonyl)-2-methoxybenzoate

Structural Information

Molecular Formula
C13H17NO6S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)OC)OC)NC(=O)C
InChI
InChI=1S/C13H17NO6S/c1-5-21(17,18)12-6-9(13(16)20-4)11(19-3)7-10(12)14-8(2)15/h6-7H,5H2,1-4H3,(H,14,15)
InChIKey
NOPALXAZCYDHGO-UHFFFAOYSA-N
Compound name
methyl 4-acetamido-5-ethylsulfonyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08495 170.3
[M+Na]+ 338.06689 178.7
[M+NH4]+ 333.11149 174.4
[M+K]+ 354.04083 174.4
[M-H]- 314.07039 168.8
[M+Na-2H]- 336.05234 172.4
[M]+ 315.07712 171.1
[M]- 315.07822 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.